Compound Detail
CHEMBL205503
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Basic Information
| ChEMBL ID | CHEMBL205503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKPVULIWDZEZIT-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
4.35
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.52 | 7.52 | 30.0 | 3 |
| Aromatase CHEMBL1978 | IC50 | 5.82 | 5.82 | 1507.0 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.67 | 5.67 | 2117.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human CYP11B2 expressed in V79 11B2 cells | 16570918 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 30.0 | nM | 7.52 | Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... | - |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 30.0 | nM | 7.52 | Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... | - |
| Aromatase | IC50 | = | 1507.0 | nM | 5.82 | Inhibition of human placental CYP19 | 16570918 |
| Aromatase | IC50 | = | 1507.0 | nM | 5.82 | CYP19 Inhibition Assay: The enzyme was obtained from the microsome fraction of f... | - |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 2117.0 | nM | 5.67 | Inhibition of human CYP11B1 expressed in V79 11B1 cells | 16570918 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 2117.0 | nM | 5.67 | Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570918 | 10.1021/jm060055x | Cytochrome P450 11B2, mitochondrial | 2 |
| 16570918 | 10.1021/jm060055x | Cytochrome P450 11B1, mitochondrial | 1 |
| 16570918 | 10.1021/jm060055x | Aromatase | 1 |
| 16570918 | 10.1021/jm060055x | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 16570918 | 10.1021/jm060055x | Unchecked | 1 |
| 16570918 | 10.1021/jm060055x | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine